Molecule

ID:18782

General Information
Structure
MolImage
Molecular Formula
C₇H₉F₃O₂
Molecular Mass
182.1403696
Exact Mass
182.05546419
Charge
0
InChI
InChI=1S/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)
InChIKey
DGQRYPPBAJNZFZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)C(F)(F)F
Isomeric Smiles
C1CCC(C1)(C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7233849
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.58981574
LogD (pH = 7.4)
-0.9298711
Log P
2.3660293
Molar Refractivity
34.6784
Polarizability
13.084524
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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